4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile

C14H17N3O3 — CID 43213542

IUPAC4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2CCNC(=O)C2)cc1
InChIInChI=1S/C14H17N3O3/c15-7-11-1-3-13(4-2-11)20-10-12(18)8-17-6-5-16-14(19)9-17/h1-4,12,18H,5-6,8-10H2,(H,16,19)
InChIKeyDDOAHLLAJLWFKG-UHFFFAOYSA-N
MW275.31 g/mol
LogP-0.27
Rot. Bonds5

About 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile

4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile (PubChem CID 43213542) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile
PubChem CID43213542
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2CCNC(=O)C2)cc1
InChIInChI=1S/C14H17N3O3/c15-7-11-1-3-13(4-2-11)20-10-12(18)8-17-6-5-16-14(19)9-17/h1-4,12,18H,5-6,8-10H2,(H,16,19)
InChIKeyDDOAHLLAJLWFKG-UHFFFAOYSA-N
XLogP-0.27
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-2-one
CID 2421334
4-[3-(4-ethylphenoxy)-2-hydroxypropyl]piperazin-2-one
CID 18086489
4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 64683066
ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
CID 18125623
4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl]piperazin-2-one
CID 45179310
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperazin-2-one
CID 18081715
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383
4-[[4-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]phenyl]methyl]piperazin-2-one
CID 172659890
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121
4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-2-one
CID 78782890
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile (CID 43213542) is 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile is N#Cc1ccc(OCC(O)CN2CCNC(=O)C2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile?
The InChIKey is DDOAHLLAJLWFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-7-11-1-3-13(4-2-11)20-10-12(18)8-17-6-5-16-14(19)9-17/h1-4,12,18H,5-6,8-10H2,(H,16,19).
What are the key properties of 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile?
4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile has a molecular weight of 275.31 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 43213542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).